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Summary Geometry Related PDB entries

4VB

Summary

Name:	4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Formula:	C16 H15 N5 O
Formal charge:	0
Formula weight:	293.323 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
OpenEye OEToolkits	1.9.2	4-(3-pyridin-4-yl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1H-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
InChI	InChI	1.03	InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)
InChIKey	InChI	1.03	ALNKCGBLFMOHAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
SMILES	CACTVS	3.385	O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4
SMILES	OpenEye OEToolkits	1.9.2	c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4

222415

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