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NQI

NQI
Name:	N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE
Formula:	C28 H40 N8 O7
SMILES:	O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CC=C
InChi:	InChI=1S/C28H40N8O7/c1-3-8-19(35-27(42)22(37)14-23(38)43-4-2)25(40)34-20(11-7-12-32-28(30)31)26(41)36-21(24(29)39)13-16-15-33-18-10-6-5-9-17(16)18/h3,5-6,9-10,15,19-22,33,37H,1,4,7-8,11-14H2,2H3,(H2,29,39)(H,34,40)(H,35,42)(H,36,41)(H4,30,31,32)/t19-,20-,21-,22+/m0/s1
Definition date:	2006-11-09
Last modified:	2024-09-27
Identifier:	N~2~-[(2S)-2-{[(2R)-4-ethoxy-2-hydroxy-4-oxobutanoyl]amino}pent-4-enoyl]-L-arginyl-L-tryptophanamide

O5S

O5S
Name:	2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C31 H35 Cl N4 O4
SMILES:	CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O
InChi:	InChI=1S/C31H35ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h5-7,12-13,19,22H,4,8-11,14-17H2,1-3H3,(H,33,37)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

WPL

WPL
Name:	(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
Formula:	C8 H14 O5
SMILES:	C[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,8-/m0/s1
Definition date:	2014-01-15
Last modified:	2024-09-27
Release date:	2014-11-05
Identifier:	(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

SNC

SNC
Name:	S-NITROSO-CYSTEINE
Formula:	C3 H6 N2 O3 S
SMILES:	O=C(O)C(N)CSN=O
InChi:	InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	S-nitroso-L-cysteine

NQL

NQL
Name:	2-chloranyl-N-[[1-(4-phenylazanylpiperidin-4-yl)carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H29 Cl N4 O2
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccccc3
InChi:	InChI=1S/C20H29ClN4O2/c21-14-18(26)23-15-16-6-12-25(13-7-16)19(27)20(8-10-22-11-9-20)24-17-4-2-1-3-5-17/h1-5,16,22,24H,6-15H2,(H,23,26)
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-(4-phenylazanylpiperidin-4-yl)carbonylpiperidin-4-yl]methyl]ethanamide

S7Z

S7Z
Name:	(E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol
Formula:	C14 H6 F4 N2 O4
SMILES:	OC(=O)c1cc(F)c(N=Nc2c(F)cc(cc2F)C(O)=O)c(F)c1
InChi:	InChI=1S/C14H6F4N2O4/c15-7-1-5(13(21)22)2-8(16)11(7)19-20-12-9(17)3-6(14(23)24)4-10(12)18/h1-4H,(H,21,22)(H,23,24)/b20-19-
Synonyms:	[4-[(~{Z})-[2,6-bis(fluoranyl)-4-(hydroxymethyl)phenyl]diazenyl]-3,5-bis(fluoranyl)phenyl]methanol
Definition date:	2020-11-11
Last modified:	2024-09-27
Release date:	2021-12-15
Identifier:	4-[(~{Z})-[4-carboxy-2,6-bis(fluoranyl)phenyl]diazenyl]-3,5-bis(fluoranyl)benzoic acid

KXL

KXL
Name:	(2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide
Formula:	C22 H28 N4 O4
SMILES:	CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(=O)NCCc2ccccn2
InChi:	InChI=1S/C22H28N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18-19,27H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1
Definition date:	2022-06-07
Last modified:	2024-09-27
Release date:	2023-11-29
Identifier:	(2~{S})-~{N}-[(2~{S})-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-~{N}'-(2-pyridin-2-ylethyl)butanediamide

YAZ

YAZ
Name:	(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H7 Cl O3
SMILES:	C(=O)(O)C=Cc1cc(Cl)c(cc1)O
InChi:	InChI=1S/C9H7ClO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
Definition date:	2018-09-19
Last modified:	2024-09-27
Release date:	2019-05-29
Identifier:	(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid

O5V

O5V
Name:	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C25 H26 Br N3 O4
SMILES:	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4CC=C(c3ccccc3)C4)=O
InChi:	InChI=1S/C25H26BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h3-10,12,20H,2,11,13-16H2,1H3,(H,27,30)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide

X5H

X5H
Name:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
Formula:	C8 H13 N O4
SMILES:	OC(=O)CCC=CCNCC(O)=O
InChi:	InChI=1S/C8H13NO4/c10-7(11)4-2-1-3-5-9-6-8(12)13/h1,3,9H,2,4-6H2,(H,10,11)(H,12,13)/b3-1+
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-07
Identifier:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid

MJ8

MJ8
Name:	5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine
Formula:	C24 H42 N9 O12 P S2
SMILES:	O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O)CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C)=O)CN
InChi:	InChI=1S/C24H42N9O12PS2/c1-24(2,10-44-46(39,40)41)19(37)22(38)28-4-3-15(34)27-5-6-47-13(7-25)9-48(42,43)32-8-14-17(35)18(36)23(45-14)33-12-31-16-20(26)29-11-30-21(16)33/h11-14,17-19,23,32,35-37H,3-10,25H2,1-2H3,(H,27,34)(H,28,38)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17-,18-,19+,23-/m1/s1
Definition date:	2016-12-20
Last modified:	2024-09-27
Release date:	2017-05-10
Identifier:	5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine

XXN

XXN
Name:	(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C8 H5 Cl2 N O2
SMILES:	Clc1ccc(Cl)c2c1NC(=O)C2O
InChi:	InChI=1S/C8H5Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2,7,12H,(H,11,13)/t7-/m0/s1
Definition date:	2023-11-14
Last modified:	2024-09-27
Release date:	2024-02-14
Identifier:	(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one

U9O

U9O
Name:	5-azanyl-1-oxidanyl-pentan-2-one
Formula:	C5 H11 N O2
SMILES:	NCCCC(=O)CO
InChi:	InChI=1S/C5H11NO2/c6-3-1-2-5(8)4-7/h7H,1-4,6H2
Definition date:	2023-08-31
Last modified:	2024-09-27
Release date:	2024-02-21
Identifier:	5-azanyl-1-oxidanyl-pentan-2-one

KIH

KIH
Name:	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:	C23 H23 F N4 O5 S
SMILES:	COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:	InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

ZQN

ZQN
Name:	N-(TERT-BUTYLOXYCARBONYL)-VALINE
Formula:	C10 H19 N O4
SMILES:	CC(C)[CH](NC(=O)OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
Synonyms:	N-BOC-VALINE
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-05-29
Identifier:	3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

UN1

UN1
Name:	2-AMINOHEXANEDIOIC ACID
Formula:	C6 H11 N O4
SMILES:	O=C(O)CCCC(N)C(=O)O
InChi:	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Definition date:	2002-06-19
Last modified:	2024-09-27
Identifier:	(2S)-2-aminohexanedioic acid

OLD

OLD
Name:	3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
Formula:	C14 H14 Br N3 O3
SMILES:	O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N
InChi:	InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1
Definition date:	2009-06-26
Last modified:	2024-09-27
Release date:	2012-10-12
Identifier:	3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine

O5Y

O5Y
Name:	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C27 H29 Br N4 O4
SMILES:	CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
InChi:	InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

4H0

4H0
Name:	(3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Formula:	C11 H9 F4 N O4
SMILES:	O=C(O)CC(C(=O)COc1c(F)c(F)cc(F)c1F)N
InChi:	InChI=1S/C11H9F4NO4/c12-4-1-5(13)10(15)11(9(4)14)20-3-7(17)6(16)2-8(18)19/h1,6H,2-3,16H2,(H,18,19)/t6-/m0/s1
Definition date:	2012-12-13
Last modified:	2024-09-27
Release date:	2013-03-20
Identifier:	(3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

UN2

UN2
Name:	2-AMINO-4,4-DIHYDROXYBUTANOIC ACID
Formula:	C4 H9 N O4
SMILES:	O=C(O)C(N)CC(O)O
InChi:	InChI=1S/C4H9NO4/c5-2(4(8)9)1-3(6)7/h2-3,6-7H,1,5H2,(H,8,9)/t2-/m0/s1
Definition date:	2002-06-19
Last modified:	2024-09-27
Identifier:	4-hydroxy-L-homoserine

VUZ

VUZ
Name:	~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
Formula:	C22 H20 Cl N7 O
SMILES:	CCn1cc(Nc2nc(Nc3cccc(NC(=O)C=C)c3)c4cc(Cl)ccc4n2)cn1
InChi:	InChI=1S/C22H20ClN7O/c1-3-20(31)25-15-6-5-7-16(11-15)26-21-18-10-14(23)8-9-19(18)28-22(29-21)27-17-12-24-30(4-2)13-17/h3,5-13H,1,4H2,2H3,(H,25,31)(H2,26,27,28,29)
Definition date:	2023-08-21
Last modified:	2024-09-27
Release date:	2024-08-21
Identifier:	~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide

KIK

KIK
Name:	(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one
Formula:	C5 H9 N O2
SMILES:	N[CH](CO)C(=O)C=C
InChi:	InChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h2,4,7H,1,3,6H2/t4-/m0/s1
Definition date:	2016-08-23
Last modified:	2024-09-27
Release date:	2017-01-18
Identifier:	(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one

T1O

T1O
Name:	5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
Formula:	C13 H21 N3 O3 S
SMILES:	O=C2NC1C(SCC1N2)CCCCC(=O)NCC(=O)C
InChi:	InChI=1S/C13H21N3O3S/c1-8(17)6-14-11(18)5-3-2-4-10-12-9(7-20-10)15-13(19)16-12/h9-10,12H,2-7H2,1H3,(H,14,18)(H2,15,16,19)/t9-,10+,12-/m0/s1
Definition date:	2017-07-08
Last modified:	2024-09-27
Release date:	2018-07-11
Identifier:	5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide

PTD

PTD
Name:	PENTANEDIAL
Formula:	C5 H8 O2
SMILES:	O=CCCCC=O
InChi:	InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
Definition date:	2000-07-12
Last modified:	2024-09-27
Identifier:	pentanedial

NQS

NQS
Name:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
Formula:	C12 H10 O3 S
SMILES:	O=C2c1c(cccc1)C(=O)C(SCCO)=C2
InChi:	InChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2
Definition date:	2014-04-24
Last modified:	2024-09-27
Release date:	2014-11-05
Identifier:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione

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