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I6M : Summary
Code
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I6M
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One-letter code
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X
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Molecule name
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N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
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Systematic names
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Formula
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C25 H30 Cl F N6 O3
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Formal charge
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0
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Molecular weight
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516.996 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCCC1CO |
SMILES
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CACTVS |
3.385 |
NC(=N)NC[CH]1Cc2cc(CN3CCC[CH]3CO)ccc2[CH]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1CN3CCCC3CO)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl)CNC(=N)N |
Canonical SMILES
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CACTVS |
3.385 |
NC(=N)NC[C@H]1Cc2cc(CN3CCC[C@@H]3CO)ccc2[C@@H]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN4CCC[C@@H]4CO |
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IUPAC InChI | InChI=1S/C25H30ClFN6O3/c26-20-6-4-17(10-21(20)27)31-23(35)24(36)32-22-16(11-30-25(28)29)9-15-8-14(3-5-19(15)22)12-33-7-1-2-18(33)13-34/h3-6,8,10,16,18,22,34H,1-2,7,9,11-13H2,(H,31,35)(H,32,36)(H4,28,29,30)/t16-,18-,22-/m1/s1 |
IUPAC InChI key | PDHLMXYSEXYAHU-RADWXHQJSA-N |
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wwPDB Information |
Atom count
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66 (36 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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2022-01-18
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Last modified at
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2023-01-20
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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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