English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

L68

Summary

Name:	2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid
Formula:	C23 H16 F2 N4 O3
Formal charge:	0
Formula weight:	434.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H16F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2-12H,1H3,(H,26,27)(H,31,32)/b5-3+
InChIKey	InChI	1.03	UMAKCENGRSEXNB-HWKANZROSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc(C(O)=O)c(/C=C/C(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(C(O)=O)c(C=CC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc(c(c2)C=CC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc(c(c2)C=CC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon