Chemical Components in the PDB

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BMS : Summary

Code

BMS

One-letter code

X

Molecule name

4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID

Systematic names

ProgramVersionName
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

Formula

C29 H26 N2 O3

Formal charge

0

Molecular weight

450.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)NC(=O)c2ccc5c(c2)C(c3cc4ccccc4nc3)CCC5(C)C
SMILES CACTVS 3.341 CC1(C)CC[CH](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)C
Canonical SMILES CACTVS 3.341 CC1(C)CC[C@H](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)C

IUPAC InChI

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)

IUPAC InChI key

WBEIHCAWTAWTBK-UHFFFAOYSA-N
BMS

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned