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Summary Geometry Related PDB entries

I4A

Summary

Name:	5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
Formula:	C22 H22 N2 O3
Formal charge:	0
Formula weight:	362.422 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
OpenEye OEToolkits	1.5.0	5-[(3-aminocarbonylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C(=O)O
SMILES_CANONICAL	CACTVS	3.341	NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1
SMILES	CACTVS	3.341	NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3
InChI	InChI	1.03	InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
InChIKey	InChI	1.03	GKBQRPKZHUFGOB-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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