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PDB Info pages Status search Chemie search: 39822 results BIRD

JEU

JEU
Name:	5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile
Formula:	C23 H24 N4 O3
SMILES:	CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[CH](CCc34)NCCO
InChi:	InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
Definition date:	2021-05-27
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile

JEX

JEX
Name:	5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
Formula:	C20 H10 F6 N2 O S
SMILES:	FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4ccccc4)C(F)(F)F
InChi:	InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
Definition date:	2021-05-27
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

JF9

JF9
Name:	N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
Formula:	C19 H28 N2 O2
SMILES:	O=C(N(C1CCCCC1)C2CCCCC2)c3cc(on3)C4CC4
InChi:	InChI=1S/C19H28N2O2/c22-19(17-13-18(23-20-17)14-11-12-14)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h13-16H,1-12H2
Definition date:	2021-05-28
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	~{N},~{N}-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide

8IE

8IE
Name:	(4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine
Formula:	C18 H17 N5 S
SMILES:	CC1CN(Cc2ccccc21)c1nc2ccsc2c2nnc(C)n21
InChi:	InChI=1S/C18H17N5S/c1-11-9-22(10-13-5-3-4-6-14(11)13)18-19-15-7-8-24-16(15)17-21-20-12(2)23(17)18/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1
Definition date:	2021-09-20
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	(4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine

L0A

L0A
Name:	Digitonin
Formula:	C56 H92 O29
SMILES:	CC%11CCC1(C(C2C(O1)C(C3C4C(CCC23C)C5(C(CC4)CC(C(C5)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC%10C(C(C(C(O%10)CO)O)O)O)O)O)O)C)O)C)OC%11
InChi:	InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41+,42-,43+,44+,45+,46-,47+,48-,49+,50-,51+,52-,53-,54+,55+,56+/m1/s1
Synonyms:	(2S,3S,4aR,5'R,6aR,8S,8aS,10S,11S,11aS,12R,14aS,14bS)-2,8-dihydroxy-5',11,12,14b-tetramethyloctadecahydrospiro[naphtho[1',2':6,7]cyclonona[1,2-b]furan-10,2'-oxan]-3-yl beta-D-idopyranosyl-(1->
Definition date:	2019-01-29
Last modified:	2021-09-23
Release date:	2019-02-20
Identifier:	(2alpha,3beta,5alpha,8alpha,10alpha,13alpha,15beta,16beta,20R,22S,25R)-2,15-dihydroxyspirostan-3-yl beta-D-idopyranosyl-(1->3)-beta-L-glucopyranosyl-(1->2)-[beta-D-ribopyranosyl-(1->3)]-beta-L-idopyranosyl-(1->4)-beta-D-galactopyranoside

XJA

XJA
Name:	(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
Formula:	C26 H49 O13 P
SMILES:	CCCC(OCC(COP(OC1C(C(C(O)C(C1O)O)O)O)(O)=O)OC(=O)CCCCCCCCCCCC)=O
InChi:	InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-15-20(28)38-18(16-36-19(27)14-4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35)/t18-,21-,22+,23+,24+,25-,26+/m0/s1
Definition date:	2020-12-17
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate

XJD

XJD
Name:	(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
Formula:	C25 H50 N O8 P
SMILES:	C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCC)=O)(=O)O)CN
InChi:	InChI=1S/C25H50NO8P/c1-3-5-7-9-10-11-12-13-14-16-18-25(28)34-23(22-33-35(29,30)32-20-19-26)21-31-24(27)17-15-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/m1/s1
Definition date:	2020-12-17
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate

YJ1

YJ1
Name:	N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide
Formula:	C19 H26 N4 O2
SMILES:	NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1
InChi:	InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15-
Definition date:	2021-03-10
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide

YJ7

YJ7
Name:	4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C16 H15 N5 O3
SMILES:	COc1cc2NC(=O)CN(c3nc(C)nc4onc(C)c34)c2cc1
InChi:	InChI=1S/C16H15N5O3/c1-8-14-15(17-9(2)18-16(14)24-20-8)21-7-13(22)19-11-6-10(23-3)4-5-12(11)21/h4-6H,7H2,1-3H3,(H,19,22)
Definition date:	2021-03-10
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

XKP

XKP
Name:	(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
Formula:	C23 H46 N O8 P
SMILES:	C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN
InChi:	InChI=1S/C23H46NO8P/c1-3-5-7-9-10-12-14-16-23(26)32-21(20-31-33(27,28)30-18-17-24)19-29-22(25)15-13-11-8-6-4-2/h21H,3-20,24H2,1-2H3,(H,27,28)/t21-/m1/s1
Definition date:	2020-12-18
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate

VQD

VQD
Name:	(3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide
Formula:	C27 H25 F2 N5 O4
SMILES:	c1c5c(ccc1)ccc(CC(CC(=O)NO)n2cc(nn2)C3COCCN3C(=O)c4ccc(c(c4)F)F)c5
InChi:	InChI=1S/C27H25F2N5O4/c28-22-8-7-20(13-23(22)29)27(36)33-9-10-38-16-25(33)24-15-34(32-30-24)21(14-26(35)31-37)12-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11,13,15,21,25,37H,9-10,12,14,16H2,(H,31,35)/t21-,25+/m1/s1
Definition date:	2020-09-08
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide

VQG

VQG
Name:	3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide
Formula:	C25 H27 F2 N5 O3
SMILES:	C(=O)(NO)CC(Cc1ccc2c(c1)CCCC2)n3cc(nn3)C(C)NC(=O)c4ccc(c(F)c4)F
InChi:	InChI=1S/C25H27F2N5O3/c1-15(28-25(34)19-8-9-21(26)22(27)12-19)23-14-32(31-29-23)20(13-24(33)30-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,14-15,20,35H,2-5,11,13H2,1H3,(H,28,34)(H,30,33)/t15-,20+/m0/s1
Definition date:	2020-09-08
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide

VQJ

VQJ
Name:	3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
Formula:	C23 H20 F2 N6 O3
SMILES:	c4c3ccc(CC(CC(=O)NO)n2cc(CNC(=O)c1ccc(c(c1)F)F)nn2)cc3ncc4
InChi:	InChI=1S/C23H20F2N6O3/c24-19-6-5-16(10-20(19)25)23(33)27-12-17-13-31(30-28-17)18(11-22(32)29-34)8-14-3-4-15-2-1-7-26-21(15)9-14/h1-7,9-10,13,18,34H,8,11-12H2,(H,27,33)(H,29,32)/t18-/m1/s1
Definition date:	2020-09-08
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide

VQS

VQS
Name:	N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea
Formula:	C24 H31 N5 O4 S2
SMILES:	C1C(C1)S(C5(c3cc(nc(c2ccc(cc2)NC(=S)NCCO)n3)N4C(C)COCC4)CC5)(=O)=O
InChi:	InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1
Definition date:	2020-09-08
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea

X7Y

X7Y
Name:	2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C25 H29 N7 O2
SMILES:	n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5
InChi:	InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
Definition date:	2020-12-03
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Y5J

Y5J
Name:	4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C15 H11 Cl N4 O3
SMILES:	c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)occ4
InChi:	InChI=1S/C15H11ClN4O3/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21)
Definition date:	2020-05-20
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

Y5L

Y5L
Name:	4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C16 H15 Cl N4 O2
SMILES:	c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)CCC4
InChi:	InChI=1S/C16H15ClN4O2/c1-23-9-5-6-13-12(7-9)18-14(22)8-21(13)15-10-3-2-4-11(10)19-16(17)20-15/h5-7H,2-4,8H2,1H3,(H,18,22)
Definition date:	2020-05-20
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

Y5M

Y5M
Name:	7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C17 H18 N4 O2
SMILES:	Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CCC4
InChi:	InChI=1S/C17H18N4O2/c1-10-18-13-5-3-4-12(13)17(19-10)21-9-16(22)20-14-8-11(23-2)6-7-15(14)21/h6-8H,3-5,9H2,1-2H3,(H,20,22)
Definition date:	2020-05-20
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one

UJ2

UJ2
Name:	2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
Formula:	C22 H18 N2 O3
SMILES:	CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4
InChi:	InChI=1S/C22H18N2O3/c1-27-20(16-9-7-15(8-10-16)14-5-3-2-4-6-14)21-23-18-12-11-17(22(25)26)13-19(18)24-21/h2-13,20H,1H3,(H,23,24)(H,25,26)/t20-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid

UJ5

UJ5
Name:	2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
Formula:	C19 H20 N2 O3
SMILES:	CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
InChi:	InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid

X8J

X8J
Name:	5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C26 H31 N7 O2
SMILES:	n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5
InChi:	InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
Definition date:	2020-12-03
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

UJ8

UJ8
Name:	(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
Formula:	C17 H18 N2 O
SMILES:	CC(C)c1ccc(cc1)[CH](O)c2[nH]c3ccccc3n2
InChi:	InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol

XPJ

XPJ
Name:	1-deoxy-1-(methylamino)-D-allitol
Formula:	C7 H17 N O5
SMILES:	C(C(O)CO)(C(C(CNC)O)O)O
InChi:	InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1
Synonyms:	N-Methyl-D-glucamine
Definition date:	2020-12-23
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	1-deoxy-1-(methylamino)-D-allitol

XPS

XPS
Name:	6-deoxy-6-(methylamino)-D-galactitol
Formula:	C7 H17 N O5
SMILES:	C(C(O)CO)(C(C(O)CNC)O)O
InChi:	InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7-/m1/s1
Definition date:	2020-12-23
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	6-deoxy-6-(methylamino)-D-galactitol

UK5

UK5
Name:	1-oxidanylquinolin-4-one
Formula:	C9 H7 N O2
SMILES:	ON1C=CC(=O)c2ccccc12
InChi:	InChI=1S/C9H7NO2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
Definition date:	2021-02-26
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	1-oxidanylquinolin-4-one

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