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Summary Geometry Related PDB entries

ZJN

Summary

Name:	(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
Formula:	C27 H29 N5 O4
Formal charge:	0
Formula weight:	487.55 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
OpenEye OEToolkits	2.0.7	(3~{S})-~{N}'-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-2-(phenylmethyl)-3,4-dihydro-1~{H}-isoquinoline-3-carbohydrazide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(CC1)C(=O)NNC(=O)C1Cc2ccccc2CN1Cc1ccccc1)c1ccco1
InChI	InChI	1.06	InChI=1S/C27H29N5O4/c33-25(28-29-27(35)31-14-12-30(13-15-31)26(34)24-11-6-16-36-24)23-17-21-9-4-5-10-22(21)19-32(23)18-20-7-2-1-3-8-20/h1-11,16,23H,12-15,17-19H2,(H,28,33)(H,29,35)/t23-/m0/s1
InChIKey	InChI	1.06	ZZFWUIHEKSLIOC-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[C@@H]3Cc4ccccc4CN3Cc5ccccc5
SMILES	CACTVS	3.385	O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[CH]3Cc4ccccc4CN3Cc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2Cc3ccccc3C[C@H]2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2Cc3ccccc3CC2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5

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