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Summary Geometry Related PDB entries

G97

Summary

Name:	N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide
Synonyms:	N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acrylamide
Formula:	C20 H16 N6 O
Formal charge:	0
Formula weight:	356.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide
OpenEye OEToolkits	1.5.0	N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(\C=C)Nc2ccc1c(nc(nc1c2)c3ccccc3)Nc4nncc4
SMILES_CANONICAL	CACTVS	3.341	C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)c4ccccc4
SMILES	CACTVS	3.341	C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C=CC(=O)Nc1ccc2c(c1)nc(nc2Nc3cc[nH]n3)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	C=CC(=O)Nc1ccc2c(c1)nc(nc2Nc3cc[nH]n3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
InChIKey	InChI	1.03	DBXZXNJCPSGVAC-UHFFFAOYSA-N

222624

PDB entries from 2024-07-17

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