Chemical Components in the PDB

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1GE : Summary

Code

1GE

One-letter code

X

Molecule name

2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid
OpenEye OEToolkits 1.7.6 4-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-4-methoxy-5-oxidanyl-phenyl]benzoic acid

Formula

C31 H27 N3 O4

Formal charge

0

Molecular weight

505.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)c2cc(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4ccccc4CC56
SMILES CACTVS 3.370 COc1cc([CH]2Nc3ccc(cc3[CH]4[CH]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1cc(c(cc1O)c2ccc(cc2)C(=O)O)C3C4Cc5ccccc5C4c6cc(ccc6N3)C(=N)N
Canonical SMILES CACTVS 3.370 COc1cc([C@@H]2Nc3ccc(cc3[C@@H]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1ccc2c(c1)[C@H]3c4ccccc4C[C@H]3[C@@H](N2)c5cc(c(cc5c6ccc(cc6)C(=O)O)O)OC)/N

IUPAC InChI

InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1

IUPAC InChI key

UZOHOGNUODEPEP-USOMCTOXSA-N
1GE

wwPDB Information

Atom count

65 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-25

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned