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Summary Geometry Related PDB entries

BMS

Summary

Name:	4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID
Formula:	C29 H26 N2 O3
Formal charge:	0
Formula weight:	450.528 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({[(8S)-5,5-dimethyl-8-quinolin-3-yl-5,6,7,8-tetrahydronaphthalen-2-yl]carbonyl}amino)benzoic acid
OpenEye OEToolkits	1.5.0	4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalen-2-yl)carbonylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1)NC(=O)c2ccc5c(c2)C(c3cc4ccccc4nc3)CCC5(C)C
SMILES_CANONICAL	CACTVS	3.341	CC1(C)CC[C@H](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
SMILES	CACTVS	3.341	CC1(C)CC[CH](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)C
InChI	InChI	1.03	InChI=1S/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKey	InChI	1.03	WBEIHCAWTAWTBK-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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