Structural Complex
Chemical ID: 3D4
IUPAC Name: N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNCc1ccc(-c2cccnc2)cc1)NCC(=O)NCCNCCc1ccccc1
InChI: InChI=1S/C26H31N5O2/c32-25(19-29-17-22-8-10-23(11-9-22)24-7-4-13-28-18-24)31-20-26(33)30-16-15-27-14-12-21-5-2-1-3-6-21/h1-11,13,18,27,29H,12,14-17,19-20H2,(H,30,33)(H,31,32)
InChI Key: ANKWDUHUPQDNIR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C33 H45 N7 O5
Molecular weight: 619.754
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 8
Rotatable Bonds: 23
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 12.01 N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
OpenEye OEToolkits 1.9.2 (2S)-6-azanyl-N-[2-[[(1R,2S,3R)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,3-bis(oxidanyl)butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(N)C(NC(O)C(NC(=O)CNC(=O)C(NCc2ccc(c1cccnc1)cc2)CCCCN)C(O)C)Cc3ccccc3
InChI InChI 1.03 InChI=1S/C33H45N7O5/c1-22(41)30(33(45)39-28(31(35)43)18-23-8-3-2-4-9-23)40-29(42)21-38-32(44)27(11-5-6-16-34)37-19-24-12-14-25(15-13-24)26-10-7-17-36-20-26/h2-4,7-10,12-15,17,20,22,27-28,30,33,37,39,41,45H,5-6,11,16,18-19,21,34H2,1H3,(H2,35,43)(H,38,44)(H,40,42)/t22-,27+,28-,30+,33-/m1/s1
InChIKey InChI 1.03 BRQFAWWKRPKMBL-ZQZHLTTKSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NCc1ccc(cc1)c2cccnc2)[C@@H](O)N[C@H](Cc3ccccc3)C(N)=O
SMILES CACTVS 3.385 C[CH](O)[CH](NC(=O)CNC(=O)[CH](CCCCN)NCc1ccc(cc1)c2cccnc2)[CH](O)N[CH](Cc3ccccc3)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 C[C@H]([C@@H]([C@H](N[C@H](Cc1ccccc1)C(=O)N)O)NC(=O)CNC(=O)[C@H](CCCCN)NCc2ccc(cc2)c3cccnc3)O
SMILES OpenEye OEToolkits 1.9.2 CC(C(C(NC(Cc1ccccc1)C(=O)N)O)NC(=O)CNC(=O)C(CCCCN)NCc2ccc(cc2)c3cccnc3)O
Chemical Database Mapping
Database Reference ID
PubChem 137348139
ZINC ZINC000263620282
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