Structural Complex
Chemical ID: 6AW
IUPAC Name: 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)NCc1cscn1)NCCCCNC(=O)OCc1cncs1
InChI: InChI=1S/C16H22N6O4S2/c23-14(7-21-15(24)20-5-12-9-27-11-22-12)18-3-1-2-4-19-16(25)26-8-13-6-17-10-28-13/h6,9-11H,1-5,7-8H2,(H,18,23)(H,19,25)(H2,20,21,24)
InChI Key: ASEHAISEUAFWDE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H40 N6 O5 S2
Molecular weight: 568.752
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 21
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 12.01 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate
OpenEye OEToolkits 1.7.6 1,3-thiazol-5-ylmethyl N-[(3S,6S)-6-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-oxidanyl-propanoyl]amino]octan-3-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OCc1scnc1)NC(CC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)CO)CC
InChI InChI 1.03 InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17-,18-,21-/m0/s1
InChIKey InChI 1.03 SUQJOWRIFVHNKN-WFXMLNOXSA-N
SMILES_CANONICAL CACTVS 3.370 CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc2scnc2
SMILES CACTVS 3.370 CC[CH](CC[CH](CC)NC(=O)[CH](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc2scnc2
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@@H](CC[C@H](CC)NC(=O)OCc1cncs1)NC(=O)[C@H](CO)NC(=O)N(C)Cc2csc(n2)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CCC(CCC(CC)NC(=O)OCc1cncs1)NC(=O)C(CO)NC(=O)N(C)Cc2csc(n2)C(C)C
Chemical Database Mapping
Database Reference ID
PubChem 59721353
SureChEMBL 2736253
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