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Summary Geometry Related PDB entries

7ZP

Summary

Name:	1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea
Formula:	C24 H18 F2 N6 O2
Formal charge:	0
Formula weight:	460.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[2,6-bis(fluoranyl)phenyl]-3-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H18F2N6O2/c25-18-5-2-6-19(26)22(18)31-24(34)28-11-14-3-1-4-16(9-14)32-23(33)17(13-29-32)21-10-15-12-27-8-7-20(15)30-21/h1-10,12-13,30,33H,11H2,(H2,28,31,34)
InChIKey	InChI	1.03	BWWQOZHMBUJBOQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4
SMILES	CACTVS	3.385	Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)Nc5c(cccc5F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)Nc5c(cccc5F)F

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