Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 44339 results BIRD

BW6

BW6
Name:	(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one
Formula:	C17 H19 N3 O
SMILES:	C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4
InChi:	InChI=1S/C17H19N3O/c1-11-17(21)19(2)15-8-5-12(14-4-3-9-18-14)10-16(15)20(11)13-6-7-13/h3-5,8-11,13,18H,6-7H2,1-2H3/t11-/m1/s1
Definition date:	2019-03-14
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one

EN6

EN6
Name:	N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
Formula:	C24 H22 F3 N3 O3 S
SMILES:	Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23
InChi:	InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)
Definition date:	2020-01-16
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide

E3U

E3U
Name:	(6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one
Formula:	C16 H12 O6
SMILES:	Oc1ccc2c(OC[C]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O
InChi:	InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1
Definition date:	2019-10-04
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(6~{a}~{R})-3,4,6~{a},10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one

CWL

CWL
Name:	(3R)-3-[(1R)-1-azanylethyl]nonanedioic acid
Formula:	C11 H21 N O4
SMILES:	C[CH](N)[CH](CCCCCC(O)=O)CC(O)=O
InChi:	InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1
Definition date:	2019-05-24
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(3~{R})-3-[(1~{R})-1-azanylethyl]nonanedioic acid

MX8

MX8
Name:	4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
Formula:	C18 H28 N2 O4
SMILES:	CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(=O)NO
InChi:	InChI=1S/C18H28N2O4/c1-4-5-6-7-12-24-15-10-8-14(9-11-15)17(21)19-16(13(2)3)18(22)20-23/h8-11,13,16,23H,4-7,12H2,1-3H3,(H,19,21)(H,20,22)/t16-/m0/s1
Definition date:	2019-10-28
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

N6W

N6W
Name:	benzo[b][1]benzazepine-11-carboxamide
Formula:	C15 H12 N2 O
SMILES:	NC(=O)N1c2ccccc2C=Cc3ccccc13
InChi:	InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
Definition date:	2019-11-14
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	benzo[b][1]benzazepine-11-carboxamide

LW7

LW7
Name:	1-(2-phenylethyl)-3,4-dihydroisoquinoline
Formula:	C17 H17 N
SMILES:	C1Cc2ccccc2C(=N1)CCc3ccccc3
InChi:	InChI=1S/C17H17N/c1-2-6-14(7-3-1)10-11-17-16-9-5-4-8-15(16)12-13-18-17/h1-9H,10-13H2
Definition date:	2019-03-05
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	1-(2-phenylethyl)-3,4-dihydroisoquinoline

LW9

LW9
Name:	3-ethylheptane
Formula:	C9 H20
SMILES:	CCCCC(CC)CC
InChi:	InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3
Definition date:	2019-03-05
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	3-ethylheptane

OOY

OOY
Name:	N-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide
Formula:	C27 H29 N3 O4
SMILES:	c2cc(c(N1CCOCC1)cc2N3CCOCC3)NC(=O)c4cc(ccc4)Oc5ccccc5
InChi:	InChI=1S/C27H29N3O4/c31-27(21-5-4-8-24(19-21)34-23-6-2-1-3-7-23)28-25-10-9-22(29-11-15-32-16-12-29)20-26(25)30-13-17-33-18-14-30/h1-10,19-20H,11-18H2,(H,28,31)
Definition date:	2019-07-02
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	N-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide

OQJ

OQJ
Name:	N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
Formula:	C22 H17 Cl N4 O3 S
SMILES:	c1cc(c(cc1Cl)NC(Nc4ccc2c(sc(n2)NC(=O)c3ccccc3)c4)=O)OC
InChi:	InChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28)
Definition date:	2019-07-02
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide

OQM

OQM
Name:	2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
Formula:	C21 H17 F3 N6 O
SMILES:	c3(c1cnccc1)nc2nc(c(c(C)n2n3)CC(=O)Nc4cc(ccc4)C(F)(F)F)C
InChi:	InChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)
Definition date:	2019-07-02
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

OQS

OQS
Name:	N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
Formula:	C21 H15 Cl F3 N5 O3
SMILES:	c4c(n3ncc2C(N(CC(Nc1c(ccc(C(F)(F)F)c1)Cl)=O)C=Nc23)=O)ccc(c4)OC
InChi:	InChI=1S/C21H15ClF3N5O3/c1-33-14-5-3-13(4-6-14)30-19-15(9-27-30)20(32)29(11-26-19)10-18(31)28-17-8-12(21(23,24)25)2-7-16(17)22/h2-9,11H,10H2,1H3,(H,28,31)
Definition date:	2019-07-02
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide

PQM

PQM
Name:	4-(pyridin-3-yl)benzoic acid
Formula:	C12 H9 N O2
SMILES:	c1cc(cnc1)c2ccc(cc2)C(O)=O
InChi:	InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)
Definition date:	2019-08-21
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	4-(pyridin-3-yl)benzoic acid

PQS

PQS
Name:	4-(pyridin-2-yl)benzoic acid
Formula:	C12 H9 N O2
SMILES:	c2(ccc(c1ccccn1)cc2)C(O)=O
InChi:	InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15)
Definition date:	2019-08-22
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	4-(pyridin-2-yl)benzoic acid

QA7

QA7
Name:	5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
Formula:	C16 H22 N5 O9 P
SMILES:	CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O
InChi:	InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
Definition date:	2019-10-09
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine

SDB

SDB
Name:	(4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C7 H13 N3 O3
SMILES:	O=C(O)C1NC(=NCC1)C(N)CO
InChi:	InChI=1S/C7H13N3O3/c8-4(3-11)6-9-2-1-5(10-6)7(12)13/h4-5,11H,1-3,8H2,(H,9,10)(H,12,13)/t4-,5+/m1/s1
Definition date:	2008-12-20
Last modified:	2020-02-14
Identifier:	(4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Q2D

Q2D
Name:	3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:	C25 H24 F I N6 O4 S2
SMILES:	c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N
InChi:	InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1
Definition date:	2019-09-10
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride

J6B

J6B
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C27 H37 F N6 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](N)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C27H37FN6O4S/c1-15(2)10-20(26(37)34-12-19(29)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(18(28)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,19-20,22-24,35H,6-10,12-13,29H2,1-3H3,(H,30,36)/t19-,20+,22+,23-,24-/m1/s1
Definition date:	2019-02-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

1G3

1G3
Name:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
Formula:	C12 H20 N2 O2 S
SMILES:	O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
InChi:	InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1
Definition date:	2013-01-22
Last modified:	2020-02-14
Release date:	2013-01-25
Identifier:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine

1HF

1HF
Name:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
Formula:	C16 H10 N4 O6 S2
SMILES:	O=S(=O)(O)c4ccc3c(C(=NN=C1/S/C(C(=O)N1)=Cc2occc2)/C(=O)N3)c4
InChi:	InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
Definition date:	2013-02-06
Last modified:	2020-02-14
Release date:	2013-02-22
Identifier:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid

BV0

BV0
Name:	6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
Formula:	C24 H25 N6 O3
SMILES:	CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[CH]5CCCO5)c3N=C12
InChi:	InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/p+1/t17-/m1/s1
Definition date:	2019-03-08
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	6-azanyl-11-methyl-2-oxidanylidene-7-[[(2~{R})-oxolan-2-yl]methyl]-~{N}-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide

KUQ

KUQ
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
Formula:	C15 H18 N2 O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccccc3
InChi:	InChI=1S/C15H18N2O5/c18-7-10-11(19)12(20)13(21)14(22-10)9-6-16-15(17-9)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2,(H,16,17)/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2019-06-28
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol

KV5

KV5
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
Formula:	C19 H20 N2 O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)13-8-20-19(21-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18+/m1/s1
Definition date:	2019-06-29
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol

KVE

KVE
Name:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
Formula:	C19 H19 N O5 S
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)19-20-13(9-26-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18-/m1/s1
Definition date:	2019-06-29
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol

KVH

KVH
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol
Formula:	C19 H19 N O5 S
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)13-9-26-19(20-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18+/m1/s1
Definition date:	2019-06-29
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol

<934 935 936 937 938 939 940941942 943 944 945 946 947 948 949 >

245663

PDB entries from 2025-12-03

PDB statistics

PDBj update info

Contact PDBj

numon