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Summary Geometry Related PDB entries

S48

Summary

Name:	METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE
Formula:	C27 H30 N6 O4 S
Formal charge:	0
Formula weight:	534.63 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl N-{(3S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-N-[(1-methyl-1H-imidazol-4-yl)sulfonyl]glycinate
OpenEye OEToolkits	1.5.0	methyl 2-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonyl-amino]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4)Cc5cncn5C)CC(=O)OC
SMILES_CANONICAL	CACTVS	3.341	COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5
SMILES	CACTVS	3.341	COC(=O)CN([CH]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cc(nc1)S(=O)(=O)[N@@](CC(=O)OC)[C@H]2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	Cn1cc(nc1)S(=O)(=O)N(CC(=O)OC)C2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5
InChI	InChI	1.03	InChI=1S/C27H30N6O4S/c1-30-16-26(29-19-30)38(35,36)33(17-27(34)37-3)23-12-22-11-21(20-7-5-4-6-8-20)9-10-25(22)32(14-23)15-24-13-28-18-31(24)2/h4-11,13,16,18-19,23H,12,14-15,17H2,1-3H3/t23-/m0/s1
InChIKey	InChI	1.03	AXHJABJJHXFRSM-QHCPKHFHSA-N

223532

PDB entries from 2024-08-07

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