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LWB : Summary
Code
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LWB
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One-letter code
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X
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Molecule name
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4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
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Systematic names
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Formula
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C30 H33 N5 O3
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Formal charge
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0
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Molecular weight
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511.615 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COCc1nc2cnc3cc(c(OC[CH]4CCNC4)cc3c2n1[CH](C)c5ccccc5)c6c(C)onc6C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c(on1)C)c2cc3c(cc2OCC4CCNC4)c5c(cn3)nc(n5C(C)c6ccccc6)COC |
Canonical SMILES
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CACTVS |
3.385 |
COCc1nc2cnc3cc(c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c5ccccc5)c6c(C)onc6C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c(on1)C)c2cc3c(cc2OC[C@H]4CCNC4)c5c(cn3)nc(n5[C@H](C)c6ccccc6)COC |
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IUPAC InChI | InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 |
IUPAC InChI key | ZORLJXWXFABTPZ-CTNGQTDRSA-N |
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wwPDB Information |
Atom count
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71 (38 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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2019-09-23
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Last modified at
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2020-03-27
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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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