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Summary Geometry Related PDB entries

599

Summary

Name:	2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol
Formula:	C29 H30 Cl2 N4 O3
Formal charge:	0
Formula weight:	553.479 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	1-(3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-hydroxyethanone
OpenEye OEToolkits	1.6.1	1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc5ccc(C#Cc1c(Cl)ccc(c1)c2nn(c3c2CN(C(=O)CO)CC3)CCCN4CCOCC4)cc5
SMILES_CANONICAL	CACTVS	3.352	OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1
SMILES	CACTVS	3.352	OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl
InChI	InChI	1.03	InChI=1S/C29H30Cl2N4O3/c30-24-7-3-21(4-8-24)2-5-22-18-23(6-9-26(22)31)29-25-19-34(28(37)20-36)13-10-27(25)35(32-29)12-1-11-33-14-16-38-17-15-33/h3-4,6-9,18,36H,1,10-17,19-20H2
InChIKey	InChI	1.03	IWTCFPKHJADUJG-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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