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Summary Geometry Related PDB entries

QZE

Summary

Name:	4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid
Formula:	C24 H16 N4 O3
Formal charge:	0
Formula weight:	408.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-1,2,5,6-tetrahydrobenzo[h]quinolin-4-yl]benzoic acid
OpenEye OEToolkits	1.7.6	4-[3-cyano-2-oxidanylidene-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5
InChI	InChI	1.03	InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)
InChIKey	InChI	1.03	STALUGJGAYBZIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5

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PDB entries from 2024-07-10

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