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LPO : Summary
Code
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LPO
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One-letter code
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X
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Molecule name
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(3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide
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Systematic names
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Formula
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C33 H38 Cl3 N3 O5
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Formal charge
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0
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Molecular weight
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663.031 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(N(C1CC1)Cc2cc(ccc2Cl)CCOC)C5C(O)(c4ccc(OCCOc3c(Cl)cc(cc3Cl)C)nc4)CCNC5 |
SMILES
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CACTVS |
3.370 |
COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[CH]3CNCC[C]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3(CCNCC3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl |
Canonical SMILES
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CACTVS |
3.370 |
COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@]3(CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl |
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IUPAC InChI | InChI=1S/C33H38Cl3N3O5/c1-21-15-28(35)31(29(36)16-21)44-14-13-43-30-8-4-24(18-38-30)33(41)10-11-37-19-26(33)32(40)39(25-5-6-25)20-23-17-22(9-12-42-2)3-7-27(23)34/h3-4,7-8,15-18,25-26,37,41H,5-6,9-14,19-20H2,1-2H3/t26-,33+/m1/s1 |
IUPAC InChI key | ACRSSIRQZLKXJN-NYFMKLKXSA-N |
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wwPDB Information |
Atom count
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82 (44 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2010-08-12
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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