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Summary Geometry Related PDB entries

5M5

Summary

Name:	(4R)-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-methyl-4-propan-2-yl-1H-pyrano[2,3-c]pyrazole-5-carbonitrile
Formula:	C24 H24 N4 O2
Formal charge:	0
Formula weight:	400.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{R})-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-methyl-4-propan-2-yl-1~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H24N4O2/c1-14(2)24(20(12-25)22(26)30-23-21(24)15(3)27-28-23)19-10-16(13-29)9-18(11-19)17-7-5-4-6-8-17/h4-11,14,29H,13,26H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKey	InChI	1.03	VVVOFJZXKJKHTD-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@]1(c2cc(CO)cc(c2)c3ccccc3)C(=C(N)Oc4[nH]nc(C)c14)C#N
SMILES	CACTVS	3.385	CC(C)[C]1(c2cc(CO)cc(c2)c3ccccc3)C(=C(N)Oc4[nH]nc(C)c14)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)c4ccccc4)CO)C(C)C)C#N)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)c4ccccc4)CO)C(C)C)C#N)N

222415

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