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Summary Geometry Related PDB entries

MWI

Summary

Name:	Lotrafiban
Synonyms:	[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Formula:	C23 H32 N4 O4
Formal charge:	0
Formula weight:	428.525 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(2~{S})-4-methyl-3-oxidanylidene-7-(4-piperidin-4-ylpiperidin-1-yl)carbonyl-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)Cc2c1)N1CCC(CC1)C1CCNCC1
InChI	InChI	1.03	InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKey	InChI	1.03	PYZOVVQJTLOHDG-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
SMILES	CACTVS	3.385	CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	CN1Cc2cc(ccc2NC(C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4

227344

PDB entries from 2024-11-13

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